9 research outputs found
Mesh Generation and Flexible Shape Comparisons for Bio-Molecules
Novel approaches for generating and comparing flexible (non-rigid) molecular surface meshes are
developed. The mesh-generating method is fast and memory-efficient. The resulting meshes are smooth and
accurate, and possess high mesh quality. An isometric-invariant shape descriptor based on the Laplace-
Beltrami operator is then explored for mesh comparing. The new shape descriptor is more powerful in discriminating
different surface shapes but rely only on a small set of signature values. The shape descriptor is
applied to shape comparison between molecules with deformed structures. The proposed methods are implemented
into a program that can be used as a stand-alone software tool or as a plug-in to other existing
molecular modeling tools. Particularly, the code is encapsulated into a software toolkit with a user-friendly
graphical interface developed by the authors